Structure database (LMSD)

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LM IDLMPK12010028
Common Name-
Systematic NamePelargonidin 3-sophoroside-7-glucoside
Synonyms-
Exact Mass
757.2191 (neutral)    Calculate m/z:
FormulaC33H41O20
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256633
METABOLOMICS IDFL7AAAGL0014
InChIKeyBJOPHLFZGFZTLP-UOVHCIAHSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(
48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(4
6)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18?,1
9?,20?,21-,22-,23-,24+,25?,26?,27?,28-,30?,31-,32+,33-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings6Aromatic Rings3Rotatable Bonds10
 van der Waals
Molecular Volume
628.60Topological Polar
Surface Area
335.88Hydrogen
Bond Donors
13Hydrogen
Bond Acceptors
20
 logP1.12Molar
Refractivity
179.96